2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

C67H106N12O18 — CID 123362042

About 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 123362042) has the molecular formula C67H106N12O18 and a molecular weight of 1367.65 g/mol. Its IUPAC name is 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
• PubChem CID: 123362042
• Molecular Formula: C67H106N12O18
• Molecular Weight: 1367.65 g/mol
• Exact Mass: 1366.77
• IUPAC Name: 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC(C(=O)O)C2CCCCC2)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)cc1C(C)C
• InChI: InChI=1S/C67H106N12O18/c1-48(2)51-42-50(20-21-53(51)79-54(63-55(93-6)18-11-19-56(63)94-7)43-52(73-79)65(89)72-64(67(91)92)49-16-9-8-10-17-49)66(90)76(5)31-15-29-74(3)28-14-30-75(4)59(82)23-22-57(80)70-24-12-36-95-38-40-97-41-39-96-37-13-25-71-58(81)44-68-26-32-77(46-61(85)86)34-35-78(47-62(87)88)33-27-69-45-60(83)84/h11,18-21,42-43,48-49,64,68-69H,8-10,12-17,22-41,44-47H2,1-7H3,(H,70,80)(H,71,81)(H,72,89)(H,83,84)(H,85,86)(H,87,88)(H,91,92)
• InChIKey: REEGKJHSEKCLGP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 374.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

The IUPAC name of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (CID 123362042) is 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

What is the SMILES notation for 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

The canonical SMILES for 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is COc1cccc(OC)c1-c1cc(C(=O)NC(C(=O)O)C2CCCCC2)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CNCCN(CCN(CCNCC(=O)O)CC(=O)O)CC(=O)O)cc1C(C)C.

What is the InChIKey of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

The InChIKey is REEGKJHSEKCLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H106N12O18/c1-48(2)51-42-50(20-21-53(51)79-54(63-55(93-6)18-11-19-56(63)94-7)43-52(73-79)65(89)72-64(67(91)92)49-16-9-8-10-17-49)66(90)76(5)31-15-29-74(3)28-14-30-75(4)59(82)23-22-57(80)70-24-12-36-95-38-40-97-41-39-96-37-13-25-71-58(81)44-68-26-32-77(46-61(85)86)34-35-78(47-62(87)88)33-27-69-45-60(83)84/h11,18-21,42-43,48-49,64,68-69H,8-10,12-17,22-41,44-47H2,1-7H3,(H,70,80)(H,71,81)(H,72,89)(H,83,84)(H,85,86)(H,87,88)(H,91,92).

What are the key properties of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 1367.65 g/mol, XLogP of 2.57, 52 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 123362042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).